On experimental versus theoretically calculated properties of thiadiazole derivatives

摘要

The recently published results of a theoretical calculation of the physicochemical properties of acenaphtho[1,2-c]- and phenanthro[9,10-c]-1,2,5- thiadiazole 1,1-dioxide, using a modified density functional theory (CHIH-DFT), are compared with our experimental results. The CHIH-DFT-calculated IR spectra of both compounds are also compared with those obtained using relatively simple RHF calculations. It is concluded that, in these cases, the improvements claimed for the new model chemistry are marginal. The IR spectra of three new derivatives of 1,2,5-thiadiazole are also reported and calculated.